Task 38596024

Name TYK2_A04_A05_r0_1-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND3609_0
Workunit 31552121
Created 24 Mar 2026, 10:59:22 UTC
Sent 24 Mar 2026, 10:59:28 UTC
Report deadline 29 Mar 2026, 10:59:28 UTC
Received 24 Mar 2026, 11:22:17 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 643515
Run time 4 min 12 sec
CPU time 43 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,186.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 573.18 MB
Peak swap size 5.09 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
���̃I�y���[�e�B���O �V�X�e���ł� (null) �͎��s����܂���B
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:20:01 (9684): wrapper (7.9.26016): starting
20:20:01 (9684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
20:20:04 (9684): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:20:04 (9684): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\3\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\3\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "C:\ProgramData\BOINC\slots\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
20:21:10 (9684): C:/Windows/system32/cmd.exe exited; CPU time 43.218750
20:21:10 (9684): app exit status: 0x16
20:21:10 (9684): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1288495 bytes.
Dumping objects ->
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{3835577} normal block at 0x0000029B2A7E0E60, 48 bytes long.
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{3835566} normal block at 0x0000029B2A7E0D10, 48 bytes long.
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{3835555} normal block at 0x0000029B2A7E12C0, 48 bytes long.
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{3835544} normal block at 0x0000029B2A7E1250, 48 bytes long.
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{3835513} normal block at 0x0000029B2ACFFC70, 64 bytes long.
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..\api\boinc_api.cpp(309) : {3835500} normal block at 0x0000029B28B5F7B0, 8 bytes long.
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{3834065} normal block at 0x0000029B28B5F3A0, 8 bytes long.
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{299} normal block at 0x0000029B28B45250, 80 bytes long.
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{292} normal block at 0x0000029B28B5F5D0, 16 bytes long.
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{291} normal block at 0x0000029B28B59980, 48 bytes long.
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{290} normal block at 0x0000029B28B5EF40, 16 bytes long.
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{289} normal block at 0x0000029B28B55BF0, 32 bytes long.
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{288} normal block at 0x0000029B28B5F530, 16 bytes long.
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{286} normal block at 0x0000029B28B5F800, 16 bytes long.
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{285} normal block at 0x0000029B28B5FA30, 16 bytes long.
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{284} normal block at 0x0000029B28B5F670, 16 bytes long.
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{283} normal block at 0x0000029B28B5ED60, 16 bytes long.
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{282} normal block at 0x0000029B28B5F080, 16 bytes long.
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{281} normal block at 0x0000029B28B560D0, 32 bytes long.
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{280} normal block at 0x0000029B28B5F300, 16 bytes long.
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{278} normal block at 0x0000029B28B5F710, 16 bytes long.
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{277} normal block at 0x0000029B28B5EDB0, 16 bytes long.
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{276} normal block at 0x0000029B28B55950, 32 bytes long.
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{275} normal block at 0x0000029B28B5FC60, 16 bytes long.
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{273} normal block at 0x0000029B28B5FC10, 16 bytes long.
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{272} normal block at 0x0000029B28B5F4E0, 16 bytes long.
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{271} normal block at 0x0000029B28B5F490, 16 bytes long.
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{263} normal block at 0x0000029B28B5F030, 16 bytes long.
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{262} normal block at 0x0000029B28B56070, 32 bytes long.
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{261} normal block at 0x0000029B28B5F350, 16 bytes long.
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{260} normal block at 0x0000029B28B63480, 992 bytes long.
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{96} normal block at 0x0000029B28B557D0, 32 bytes long.
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{94} normal block at 0x0000029B28B598A0, 40 bytes long.
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{71} normal block at 0x0000029B28B5EFE0, 16 bytes long.
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{70} normal block at 0x0000029B28B4EC40, 16 bytes long.
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{69} normal block at 0x0000029B28B4EBA0, 16 bytes long.
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{68} normal block at 0x0000029B28B4EA10, 16 bytes long.
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{67} normal block at 0x0000029B28B4E9C0, 16 bytes long.
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{66} normal block at 0x0000029B28B4E8D0, 16 bytes long.
 Data: <0 \S            > 30 04 5C 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029B28B4DF70, 16 bytes long.
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{64} normal block at 0x0000029B28B4E920, 16 bytes long.
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{63} normal block at 0x0000029B28B4E830, 16 bytes long.
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{62} normal block at 0x0000029B28B4E7E0, 16 bytes long.
 Data: < &#192;ZS            > 18 C0 5A 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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